IBS-ZINC02130020

MMsINC code: MMs01792517

• Type: Neutral
• Formula: C₂₄H₂₄N₄O₅S
• SMILES: S(CCC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)Cc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C24H24N4O5S/c1-34-11-10-19(23(31)32)26-21(29)20(12-14-13-25-17-8-4-2-6-15(14)17)28-22(30)16-7-3-5-9-18(16)27-24(28)33/h2-9,13,19-20,25H,10-12H2,1H3,(H,26,29)(H,27,33)(H,31,32)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=79.6985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.545 g/mol
• logS: -5.31324
• SlogP: 3.08937
• Reactive groups: 0

Topological Properties

• Globularity: 0.203914
• Sterimol/B1: 1.96999
• Sterimol/B2: 5.60959
• Sterimol/B3: 5.82916
• Sterimol/B4: 8.93487
• Sterimol/L: 16.8417

Surface and Volume Properties

• Accessible surface: 720.91
• Positive charged surface: 414.574
• Negative charged surface: 303.065
• Volume: 429.125
• Hydrophobic surface: 471.164
• Hydrophilic surface: 249.746

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0